Screening of anti-carcinogenic properties of phytocompounds from Moroccan Marrubium vulgare for treating breast and prostate cancer through in silico approaches

Abstract Breast and prostate cancers are among the most prevalent cancers worldwide, with current treatments often limited by reduced efficacy and adverse side effects. In search of safer and more effective alternatives, Marrubium vulgare L., a medicinal plant traditionally used for its therapeutic benefits, was investigated for its anticancer potential. This study employed a comprehensive in silico approach combining virtual screening, molecular docking, ADMET prediction, DFT calculations, and molecular dynamics simulations to evaluate the interaction of 56 phytochemicals from M. vulgare with two cancer-related targets: the androgen receptor (prostate cancer) and β -tubulin (breast cancer). Docking analysis revealed six compounds with high affinity for the androgen receptor, achieving binding scores between −11.4 and −8.3 kcal/mol. Similarly, eight compounds showed stronger interactions with β -tubulin than the standard drug paclitaxel, with binding energies ranging from −7.4 to −6.1 kcal/mol. Among these, compounds L31, L39, L43, and L46 displayed favorable toxicity profiles, with no predicted toxic effects. Notably, molecular dynamics simulations confirmed the stability of L31 as a potent androgen receptor inhibitor, while L39 and L46 showed promising interactions with β -tubulin, and DFT calculations provided additional insights into the electronic properties of the lead compounds. Overall, this study highlights the promising anticancer potential of phytoconstituents from Moroccan M. vulgare as candidates for further in vitro and in vivo evaluation.